1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine

C21H23F2N5S — CID 154464023

IUPAC1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)nc(C(N)C(F)(F)CN)c2c1
InChIInChI=1S/C21H23F2N5S/c1-13-6-7-16-15(10-13)18(19(25)21(22,23)12-24)27-20(26-16)28-8-9-29-17-5-3-2-4-14(17)11-28/h2-7,10,19H,8-9,11-12,24-25H2,1H3
InChIKeyZDIOWRWTATYYSK-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.64
Rot. Bonds4

About 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine

1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine (PubChem CID 154464023) has the molecular formula C21H23F2N5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine.

Molecular Properties

Compound Name1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine
PubChem CID154464023
Molecular FormulaC21H23F2N5S
Molecular Weight415.51 g/mol
Exact Mass415.16
IUPAC Name1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine
SMILESCc1ccc2nc(N3CCSc4ccccc4C3)nc(C(N)C(F)(F)CN)c2c1
InChIInChI=1S/C21H23F2N5S/c1-13-6-7-16-15(10-13)18(19(25)21(22,23)12-24)27-20(26-16)28-8-9-29-17-5-3-2-4-14(17)11-28/h2-7,10,19H,8-9,11-12,24-25H2,1H3
InChIKeyZDIOWRWTATYYSK-UHFFFAOYSA-N
XLogP3.64
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine?
The IUPAC name of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine (CID 154464023) is 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine.
What is the SMILES notation for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine?
The canonical SMILES for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine is Cc1ccc2nc(N3CCSc4ccccc4C3)nc(C(N)C(F)(F)CN)c2c1.
What is the InChIKey of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine?
The InChIKey is ZDIOWRWTATYYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5S/c1-13-6-7-16-15(10-13)18(19(25)21(22,23)12-24)27-20(26-16)28-8-9-29-17-5-3-2-4-14(17)11-28/h2-7,10,19H,8-9,11-12,24-25H2,1H3.
What are the key properties of 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine?
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine has a molecular weight of 415.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]-2,2-difluoropropane-1,3-diamine is sourced from PubChem (CID 154464023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).